CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	D3H	¹A₁^'
1	2	yes	D3	¹A₁

Conformer 1 (D3H)

Jump to S1C2

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-343.176236
Energy at 298.15K	-343.193856
HF Energy	-343.176236
Nuclear repulsion energy	428.119895

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3195	2896	0.00
2	A₁'	1648	1494	0.00
3	A₁'	1498	1358	0.00
4	A₁'	1052	953	0.00
5	A₁'	874	792	0.00
6	A₁'	653	592	0.00
7	A₁"	3194	2895	0.00
8	A₁"	1372	1243	0.00
9	A₁"	1119	1015	0.00
10	A₁"	63	57	0.00
11	A₂'	3220	2919	0.00
12	A₂'	1288	1168	0.00
13	A₂'	870	789	0.00
14	A₂"	3175	2878	127.35
15	A₂"	1634	1481	6.11
16	A₂"	1517	1375	6.85
17	A₂"	1076	976	34.01
18	A₂"	845	766	70.69
19	E'	3232	2929	136.70
19	E'	3232	2929	136.70
20	E'	3182	2884	131.99
20	E'	3182	2884	131.99
21	E'	1630	1477	4.99
21	E'	1630	1477	4.99
22	E'	1476	1338	18.99
22	E'	1476	1338	18.99
23	E'	1448	1312	1.18
23	E'	1448	1312	1.18
24	E'	1188	1077	54.26
24	E'	1188	1077	54.26
25	E'	965	874	6.73
25	E'	965	874	6.73
26	E'	898	814	5.26
26	E'	898	814	5.26
27	E'	460	417	0.07
27	E'	460	417	0.07
28	E"	3200	2901	0.00
28	E"	3200	2901	0.00
29	E"	3168	2871	0.00
29	E"	3168	2871	0.00
30	E"	1616	1465	0.00
30	E"	1616	1465	0.00
31	E"	1476	1338	0.00
31	E"	1476	1338	0.00
32	E"	1438	1304	0.00
32	E"	1438	1304	0.00
33	E"	1326	1202	0.00
33	E"	1326	1202	0.00
34	E"	1135	1029	0.00
34	E"	1135	1029	0.00
35	E"	639	579	0.00
35	E"	639	579	0.00
36	E"	356	323	0.00
36	E"	356	323	0.00

Unscaled Zero Point Vibrational Energy (zpe) 42977.8 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 38955.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HF/Def2TZVPP

A	B	C
0.09009	0.08485	0.08485

See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/Def2TZVPP

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.269
N2	0.000	0.000	-1.269
C3	0.000	1.371	0.776
C4	1.187	-0.685	0.776
C5	-1.187	-0.685	0.776
C6	0.000	1.371	-0.776
C7	-1.187	-0.685	-0.776
C8	1.187	-0.685	-0.776
H9	0.871	1.879	1.170
H10	-0.871	1.879	1.170
H11	1.192	-1.694	1.170
H12	2.063	-0.185	1.170
H13	-2.063	-0.185	1.170
H14	-1.192	-1.694	1.170
H15	-0.871	1.879	-1.170
H16	0.871	1.879	-1.170
H17	-1.192	-1.694	-1.170
H18	-2.063	-0.185	-1.170
H19	2.063	-0.185	-1.170
H20	1.192	-1.694	-1.170

Atom - Atom Distances (Å)

	N1	N2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
N1		2.5372	1.4568	1.4568	1.4568	2.4616	2.4616	2.4616	2.0739	2.0739	2.0739	2.0739	2.0739	2.0739	3.1994	3.1994	3.1994	3.1994	3.1994	3.1994
N2	2.5372		2.4616	2.4616	2.4616	1.4568	1.4568	1.4568	3.1994	3.1994	3.1994	3.1994	3.1994	3.1994	2.0739	2.0739	2.0739	2.0739	2.0739	2.0739
C3	1.4568	2.4616		2.3745	2.3745	1.5518	2.8366	2.8366	1.0829	1.0829	3.3122	2.6140	2.6140	3.3122	2.1915	2.1915	3.8211	3.2347	3.2347	3.8211
C4	1.4568	2.4616	2.3745		2.3745	2.8366	2.8366	1.5518	2.6140	3.3122	1.0829	1.0829	3.3122	2.6140	3.8211	3.2347	3.2347	3.8211	2.1915	2.1915
C5	1.4568	2.4616	2.3745	2.3745		2.8366	1.5518	2.8366	3.3122	2.6140	2.6140	3.3122	1.0829	1.0829	3.2347	3.8211	2.1915	2.1915	3.8211	3.2347
C6	2.4616	1.4568	1.5518	2.8366	2.8366		2.3745	2.3745	2.1915	2.1915	3.8211	3.2347	3.2347	3.8211	1.0829	1.0829	3.3122	2.6140	2.6140	3.3122
C7	2.4616	1.4568	2.8366	2.8366	1.5518	2.3745		2.3745	3.8211	3.2347	3.2347	3.8211	2.1915	2.1915	2.6140	3.3122	1.0829	1.0829	3.3122	2.6140
C8	2.4616	1.4568	2.8366	1.5518	2.8366	2.3745	2.3745		3.2347	3.8211	2.1915	2.1915	3.8211	3.2347	3.3122	2.6140	2.6140	3.3122	1.0829	1.0829
H9	2.0739	3.1994	1.0829	2.6140	3.3122	2.1915	3.8211	3.2347		1.7425	3.5879	2.3839	3.5879	4.1264	2.9169	2.3392	4.7433	4.2831	3.3399	4.2831
H10	2.0739	3.1994	1.0829	3.3122	2.6140	2.1915	3.2347	3.8211	1.7425		4.1264	3.5879	2.3839	3.5879	2.3392	2.9169	4.2831	3.3399	4.2831	4.7433
H11	2.0739	3.1994	3.3122	1.0829	2.6140	3.8211	3.2347	2.1915	3.5879	4.1264		1.7425	3.5879	2.3839	4.7433	4.2831	3.3399	4.2831	2.9169	2.3392
H12	2.0739	3.1994	2.6140	1.0829	3.3122	3.2347	3.8211	2.1915	2.3839	3.5879	1.7425		4.1264	3.5879	4.2831	3.3399	4.2831	4.7433	2.3392	2.9169
H13	2.0739	3.1994	2.6140	3.3122	1.0829	3.2347	2.1915	3.8211	3.5879	2.3839	3.5879	4.1264		1.7425	3.3399	4.2831	2.9169	2.3392	4.7433	4.2831
H14	2.0739	3.1994	3.3122	2.6140	1.0829	3.8211	2.1915	3.2347	4.1264	3.5879	2.3839	3.5879	1.7425		4.2831	4.7433	2.3392	2.9169	4.2831	3.3399
H15	3.1994	2.0739	2.1915	3.8211	3.2347	1.0829	2.6140	3.3122	2.9169	2.3392	4.7433	4.2831	3.3399	4.2831		1.7425	3.5879	2.3839	3.5879	4.1264
H16	3.1994	2.0739	2.1915	3.2347	3.8211	1.0829	3.3122	2.6140	2.3392	2.9169	4.2831	3.3399	4.2831	4.7433	1.7425		4.1264	3.5879	2.3839	3.5879
H17	3.1994	2.0739	3.8211	3.2347	2.1915	3.3122	1.0829	2.6140	4.7433	4.2831	3.3399	4.2831	2.9169	2.3392	3.5879	4.1264		1.7425	3.5879	2.3839
H18	3.1994	2.0739	3.2347	3.8211	2.1915	2.6140	1.0829	3.3122	4.2831	3.3399	4.2831	4.7433	2.3392	2.9169	2.3839	3.5879	1.7425		4.1264	3.5879
H19	3.1994	2.0739	3.2347	2.1915	3.8211	2.6140	3.3122	1.0829	3.3399	4.2831	2.9169	2.3392	4.7433	4.2831	3.5879	2.3839	3.5879	4.1264		1.7425
H20	3.1994	2.0739	3.8211	2.1915	3.2347	3.3122	2.6140	1.0829	4.2831	4.7433	2.3392	2.9169	4.2831	3.3399	4.1264	3.5879	2.3839	3.5879	1.7425

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.767	N1	C3	H9	108.597
N1	C3	H10	108.597	N1	C4	C8	109.767
N1	C4	H11	108.597	N1	C4	H12	108.597
N1	C5	C7	109.767	N1	C5	H13	108.597
N1	C5	H14	108.597	N2	C6	C3	109.767
N2	C6	H15	108.597	N2	C6	H16	108.597
N2	C7	C5	109.767	N2	C7	H17	108.597
N2	C7	H18	108.597	N2	C8	C4	109.767
N2	C8	H19	108.597	N2	C8	H20	108.597
C3	N1	C4	109.173	C3	N1	C5	109.173
C3	C6	H15	111.318	C3	C6	H16	111.318
C4	N1	C5	109.173	C4	C8	H19	111.318
C4	C8	H20	111.318	C5	C6	H15	101.684
C5	C6	H16	151.167	C6	N2	C7	109.173
C6	N2	C8	109.173	C6	C3	H9	111.318
C6	C3	H10	111.318	C7	N2	C8	109.173
C7	C5	H13	111.318	C7	C5	H14	111.318
C8	C4	H11	111.318	C8	C4	H12	111.318
H9	C3	H10	107.142	H11	C4	H12	107.142
H13	C5	H14	107.142	H15	C6	H16	107.142
H17	C7	H18	107.142	H19	C8	H20	107.142

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	N	-0.158
2	N	-0.158
3	C	-0.054
4	C	-0.054
5	C	-0.054
6	C	-0.054
7	C	-0.054
8	C	-0.054
9	H	0.053
10	H	0.053
11	H	0.053
12	H	0.053
13	H	0.053
14	H	0.053
15	H	0.053
16	H	0.053
17	H	0.053
18	H	0.053
19	H	0.053
20	H	0.053

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.032	0.000	0.000
y	0.000	-47.032	0.000
z	0.000	0.000	-58.287

Traceless
	x	y	z
x	5.627	0.000	0.000
y	0.000	5.627	0.000
z	0.000	0.000	-11.255

Polar
3z²-r²	-22.510
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.289	0.000	0.000
y	0.000	11.289	0.000
z	0.000	0.000	10.371

<r²> (average value of r²) Å²

<r²>	211.529
(<r²>)^1/2	14.544

Conformer 2 (D3)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-343.176236
Energy at 298.15K	-343.193865
HF Energy	-343.176236
Nuclear repulsion energy	428.072539

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3194	2895	0.00
2	A₁	3193	2894	0.00
3	A₁	1648	1494	0.00
4	A₁	1498	1358	0.00
5	A₁	1372	1243	0.00
6	A₁	1120	1015	0.00
7	A₁	1051	953	0.00
8	A₁	874	792	0.00
9	A₁	653	592	0.00
10	A₁	68	61	0.00
11	A₂	3219	2918	0.00
12	A₂	3174	2877	127.52
13	A₂	1634	1481	6.11
14	A₂	1517	1375	6.85
15	A₂	1288	1167	0.00
16	A₂	1076	975	34.07
17	A₂	871	789	0.00
18	A₂	844	765	70.79
19	E	3231	2928	136.78
19	E	3231	2928	136.78
20	E	3199	2900	0.00
20	E	3199	2900	0.00
21	E	3181	2883	131.99
21	E	3181	2883	131.99
22	E	3167	2870	0.00
22	E	3167	2870	0.00
23	E	1630	1477	4.95
23	E	1630	1477	4.95
24	E	1617	1465	0.00
24	E	1617	1465	0.00
25	E	1476	1338	19.01
25	E	1476	1338	19.01
26	E	1476	1337	0.00
26	E	1476	1337	0.00
27	E	1448	1312	1.17
27	E	1448	1312	1.17
28	E	1438	1303	0.00
28	E	1438	1303	0.00
29	E	1326	1202	0.00
29	E	1326	1202	0.00
30	E	1187	1076	54.46
30	E	1187	1076	54.46
31	E	1135	1028	0.00
31	E	1135	1028	0.00
32	E	964	874	6.67
32	E	964	874	6.67
33	E	898	814	5.29
33	E	898	814	5.29
34	E	639	579	0.00
34	E	639	579	0.00
35	E	460	417	0.07
35	E	460	417	0.07
36	E	356	323	0.00
36	E	356	323	0.00

Unscaled Zero Point Vibrational Energy (zpe) 42972.2 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 38950.0 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HF/Def2TZVPP

A	B	C
0.09005	0.08484	0.08484

See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/Def2TZVPP

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.269
N2	0.000	0.000	-1.269
C3	-0.000	1.373	0.774
C4	1.189	-0.686	0.774
C5	-1.188	-0.687	0.774
C6	0.000	1.373	-0.774
C7	-1.189	-0.686	-0.774
C8	1.188	-0.687	-0.774
H9	0.870	1.881	1.167
H10	-0.872	1.880	1.166
H11	1.195	-1.694	1.167
H12	2.064	-0.185	1.166
H13	-2.064	-0.188	1.167
H14	-1.193	-1.695	1.166
H15	-0.870	1.881	-1.167
H16	0.872	1.880	-1.166
H17	-1.195	-1.694	-1.167
H18	-2.064	-0.185	-1.166
H19	2.064	-0.188	-1.167
H20	1.193	-1.695	-1.166

Atom - Atom Distances (Å)

	N1	N2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
N1		2.5390	1.4593	1.4593	1.4593	2.4614	2.4614	2.4614	2.0753	2.0752	2.0753	2.0752	2.0753	2.0752	3.1991	3.1982	3.1991	3.1982	3.1991	3.1982
N2	2.5390		2.4614	2.4614	2.4614	1.4593	1.4593	1.4593	3.1991	3.1982	3.1991	3.1982	3.1991	3.1982	2.0753	2.0752	2.0753	2.0752	2.0753	2.0752
C3	1.4593	2.4614		2.3773	2.3773	1.5473	2.8361	2.8369	1.0822	1.0822	3.3145	2.6161	2.6168	3.3145	2.1868	2.1868	3.8205	3.2325	3.2349	3.8206
C4	1.4593	2.4614	2.3773		2.3773	2.8361	2.8369	1.5473	2.6168	3.3145	1.0822	1.0822	3.3145	2.6161	3.8205	3.2325	3.2349	3.8206	2.1868	2.1868
C5	1.4593	2.4614	2.3773	2.3773		2.8369	1.5473	2.8361	3.3145	2.6161	2.6168	3.3145	1.0822	1.0822	3.2349	3.8206	2.1868	2.1868	3.8205	3.2325
C6	2.4614	1.4593	1.5473	2.8361	2.8369		2.3773	2.3773	2.1868	2.1868	3.8205	3.2325	3.2349	3.8206	1.0822	1.0822	3.3145	2.6161	2.6168	3.3145
C7	2.4614	1.4593	2.8361	2.8369	1.5473	2.3773		2.3773	3.8205	3.2325	3.2349	3.8206	2.1868	2.1868	2.6168	3.3145	1.0822	1.0822	3.3145	2.6161
C8	2.4614	1.4593	2.8369	1.5473	2.8361	2.3773	2.3773		3.2349	3.8206	2.1868	2.1868	3.8205	3.2325	3.3145	2.6161	2.6168	3.3145	1.0822	1.0822
H9	2.0753	3.1991	1.0822	2.6168	3.3145	2.1868	3.8205	3.2349		1.7415	3.5901	2.3870	3.5901	4.1286	2.9115	2.3336	4.7429	4.2808	3.3404	4.2828
H10	2.0752	3.1982	1.0822	3.3145	2.6161	2.1868	3.2325	3.8206	1.7415		4.1286	3.5899	2.3870	3.5899	2.3336	2.9122	4.2808	3.3360	4.2828	4.7420
H11	2.0753	3.1991	3.3145	1.0822	2.6168	3.8205	3.2349	2.1868	3.5901	4.1286		1.7415	3.5901	2.3870	4.7429	4.2808	3.3404	4.2828	2.9115	2.3336
H12	2.0752	3.1982	2.6161	1.0822	3.3145	3.2325	3.8206	2.1868	2.3870	3.5899	1.7415		4.1286	3.5899	4.2808	3.3360	4.2828	4.7420	2.3336	2.9122
H13	2.0753	3.1991	2.6168	3.3145	1.0822	3.2349	2.1868	3.8205	3.5901	2.3870	3.5901	4.1286		1.7415	3.3404	4.2828	2.9115	2.3336	4.7429	4.2808
H14	2.0752	3.1982	3.3145	2.6161	1.0822	3.8206	2.1868	3.2325	4.1286	3.5899	2.3870	3.5899	1.7415		4.2828	4.7420	2.3336	2.9122	4.2808	3.3360
H15	3.1991	2.0753	2.1868	3.8205	3.2349	1.0822	2.6168	3.3145	2.9115	2.3336	4.7429	4.2808	3.3404	4.2828		1.7415	3.5901	2.3870	3.5901	4.1286
H16	3.1982	2.0752	2.1868	3.2325	3.8206	1.0822	3.3145	2.6161	2.3336	2.9122	4.2808	3.3360	4.2828	4.7420	1.7415		4.1286	3.5899	2.3870	3.5899
H17	3.1991	2.0753	3.8205	3.2349	2.1868	3.3145	1.0822	2.6168	4.7429	4.2808	3.3404	4.2828	2.9115	2.3336	3.5901	4.1286		1.7415	3.5901	2.3870
H18	3.1982	2.0752	3.2325	3.8206	2.1868	2.6161	1.0822	3.3145	4.2808	3.3360	4.2828	4.7420	2.3336	2.9122	2.3870	3.5899	1.7415		4.1286	3.5899
H19	3.1991	2.0753	3.2349	2.1868	3.8205	2.6168	3.3145	1.0822	3.3404	4.2828	2.9115	2.3336	4.7429	4.2808	3.5901	2.3870	3.5901	4.1286		1.7415
H20	3.1982	2.0752	3.8206	2.1868	3.2325	3.3145	2.6161	1.0822	4.2828	4.7420	2.3336	2.9122	4.2808	3.3360	4.1286	3.5899	2.3870	3.5899	1.7415

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.863	N1	C3	H9	108.567
N1	C3	H10	108.561	N1	C4	C8	109.863
N1	C4	H11	108.567	N1	C4	H12	108.561
N1	C5	C7	109.863	N1	C5	H13	108.567
N1	C5	H14	108.561	N2	C6	C3	109.863
N2	C6	H15	108.567	N2	C6	H16	108.561
N2	C7	C5	109.863	N2	C7	H17	108.567
N2	C7	H18	108.561	N2	C8	C4	109.863
N2	C8	H19	108.567	N2	C8	H20	108.561
C3	N1	C4	109.077	C3	N1	C5	109.077
C3	C6	H15	111.302	C3	C6	H16	111.300
C4	N1	C5	109.077	C4	C8	H19	111.302
C4	C8	H20	111.300	C5	C6	H15	101.700
C5	C6	H16	151.148	C6	N2	C7	109.077
C6	N2	C8	109.077	C6	C3	H9	111.302
C6	C3	H10	111.300	C7	N2	C8	109.077
C7	C5	H13	111.302	C7	C5	H14	111.300
C8	C4	H11	111.302	C8	C4	H12	111.300
H9	C3	H10	107.143	H11	C4	H12	107.143
H13	C5	H14	107.143	H15	C6	H16	107.143
H17	C7	H18	107.143	H19	C8	H20	107.143

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	N	-0.158
2	N	-0.158
3	C	-0.054
4	C	-0.054
5	C	-0.054
6	C	-0.054
7	C	-0.054
8	C	-0.054
9	H	0.053
10	H	0.053
11	H	0.053
12	H	0.053
13	H	0.053
14	H	0.053
15	H	0.053
16	H	0.053
17	H	0.053
18	H	0.053
19	H	0.053
20	H	0.053

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.029	0.000	0.000
y	0.000	-47.029	0.000
z	0.000	0.000	-58.285

Traceless
	x	y	z
x	5.628	0.000	0.000
y	0.000	5.628	0.000
z	0.000	0.000	-11.256

Polar
3z²-r²	-22.511
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.293	0.000	0.000
y	0.000	11.293	0.000
z	0.000	0.000	10.375

<r²> (average value of r²) Å²

<r²>	211.576
(<r²>)^1/2	14.546

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: HF/Def2TZVPP

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H12N2 (Triethylenediamine)

using model chemistry: HF/Def2TZVPP

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)